bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163983619) has the molecular formula C109H117Cl3F3N15O15 and a molecular weight of 2040.58 g/mol. Its IUPAC name is bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name	bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID	163983619
Molecular Formula	C109H117Cl3F3N15O15
Molecular Weight	2040.58 g/mol
Exact Mass	2037.79
IUPAC Name	bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILES	CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(Cl)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(Cl)ccc3C(F)(F)F)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(OCc3ccc(Cl)c(C)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5ccccc5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5ccccc5)c4)C[C@H]3C2)n1
InChI	InChI=1S/2C26H27N3O3.C19H19ClF3N3O3.2C19H22ClN3O3/c21-18(30)25-10-11-29(27-25)26(31)28-15-22-13-24(14-23(22)16-28)32-17-19-6-5-9-21(12-19)20-7-3-2-4-8-20;1-12(27)17-6-9-26(24-17)18(28)25-7-4-15(5-8-25)29-11-13-10-14(20)2-3-16(13)19(21,22)23;1-13-9-15(11-16(20)10-13)12-26-17-3-6-22(7-4-17)19(25)23-8-5-18(21-23)14(2)24;1-13-11-15(3-4-17(13)20)12-26-16-5-8-22(9-6-16)19(25)23-10-7-18(21-23)14(2)24/h22-12,22-24H,13-17H2,1H3;2-3,6,9-10,15H,4-5,7-8,11H2,1H3;5,8-11,17H,3-4,6-7,12H2,1-2H3;3-4,7,10-11,16H,5-6,8-9,12H2,1-2H3/t2*22-,23+,24?;;;
InChIKey	TUKCTFMKTSHYBS-PJZDKWCOSA-N
XLogP	21.10
TPSA	322.15 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	22
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.58
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Analyze bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163983619) is bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(Cl)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(Cl)ccc3C(F)(F)F)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC(OCc3ccc(Cl)c(C)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5ccccc5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5ccccc5)c4)C[C@H]3C2)n1.

What is the InChIKey of bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is TUKCTFMKTSHYBS-PJZDKWCOSA-N. The full InChI is InChI=1S/2C26H27N3O3.C19H19ClF3N3O3.2C19H22ClN3O3/c2*1-18(30)25-10-11-29(27-25)26(31)28-15-22-13-24(14-23(22)16-28)32-17-19-6-5-9-21(12-19)20-7-3-2-4-8-20;1-12(27)17-6-9-26(24-17)18(28)25-7-4-15(5-8-25)29-11-13-10-14(20)2-3-16(13)19(21,22)23;1-13-9-15(11-16(20)10-13)12-26-17-3-6-22(7-4-17)19(25)23-8-5-18(21-23)14(2)24;1-13-11-15(3-4-17(13)20)12-26-16-5-8-22(9-6-16)19(25)23-10-7-18(21-23)14(2)24/h2*2-12,22-24H,13-17H2,1H3;2-3,6,9-10,15H,4-5,7-8,11H2,1H3;5,8-11,17H,3-4,6-7,12H2,1-2H3;3-4,7,10-11,16H,5-6,8-9,12H2,1-2H3/t2*22-,23+,24?;;;.

What are the key properties of bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?

Where does this data come from?

All data for bis(1-[1-[(3aR,6aS)-5-[(3-phenylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[(3-chloro-5-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163983619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).